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Ho6Mn2HI3

Alexandria ALEX

Alex-ID: agm006711543 · Space group: C2/m (#12)

Basic Information

Formula
Ho6Mn2HI3
Alex-ID
agm006711543
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.19
ų
Cell a
6.7385
Å
Cell b
6.7385
Å
Cell c
8.2713
Å
α angle
82.08
°
β angle
82.08
°
γ angle
121.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Mn2HI3
Ho
6.00 · 50.0%
Mn
2.00 · 16.7%
H
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2945
eV/atom
Formation energy
-0.3051
eV/atom
Corrected total energy
-57.3621
eV
Raw total energy
-57.3621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
11.6509
Total magnetisation
1.9498
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

HoHI Ho2Mn2I HoI3 Ho

Computed at

2024-07-09 23:22:34.582618

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006711543).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006711543
data_agm006711543
_cell_length_a     6.73853
_cell_length_b     6.73853
_cell_length_c     8.27134
_cell_angle_alpha  82.08217
_cell_angle_beta   82.08217
_cell_angle_gamma  121.24562
_cell_volume       308.18561
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.61425 0.94096 0.18753 1.00000
  Ho2 Ho 0.71178 0.71178 0.82685 1.00000
  Ho3 Ho 0.38575 0.05904 0.81247 1.00000
  Ho4 Ho 0.94096 0.61425 0.18753 1.00000
  Ho5 Ho 0.28822 0.28822 0.17315 1.00000
  Ho6 Ho 0.05904 0.38575 0.81247 1.00000
  Mn1 Mn 0.67613 0.32387 0.00000 1.00000
  Mn2 Mn 0.32387 0.67613 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  I1 I 0.83199 0.16801 0.50000 1.00000
  I2 I 0.16801 0.83199 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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